44397933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 53 53 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 3 1 4 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 22 22 22 23 23 23 24 24 25 26 27 27 28 29 29 29 30 30 31 31 32 32 33 33 33 34 34 35 35 36 36 36 37 38 39 39 40 41 42 43 44 45 45 46 47 47 48 48 49 50 51 51 52 52 53 53 54 55 56 57 58 59 60 60 61 62 63 64 64 65 66 67 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 27 30 69 70 34 35 71 72 6 10 13 27 12 24 30 15 16 19 34 14 18 23 35 10 11 17 75 18 14 26 76 21 39 77 17 20 32 78 22 29 79 20 31 80 19 28 25 21 38 81 25 33 82 36 37 83 28 41 26 40 84 85 37 42 45 86 87 88 38 42 40 43 44 46 89 90 91 92 93 43 51 94 48 47 41 49 44 50 52 54 53 46 55 56 49 58 50 57 60 61 57 59 55 58 54 56 59 65 64 63 62 66 61 62 63 67 68 65 66 67 68 68 95 96 97 98 99 100 73 101 102 74 103 104 105 106 107 108 109 110 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 10 13 27 3 1 6 5 12 24 30 3 1 7 15 16 19 34 3 1 8 14 18 23 35 3 1 9 10 11 17 75 3 1 11 9 14 26 76 3 1 12 6 21 39 77 3 1 14 8 11 32 78 3 1 15 7 22 29 79 3 1 16 7 20 31 80 3 1 21 12 20 38 81 3 1 22 15 25 33 82 3 1 23 8 36 37 83 3 1 29 15 42 45 86 3 1 33 22 44 46 89 3 1 36 23 43 51 94 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 0 9.0421 9.8172 10.2758 9.1103 8.2443 9.5099 10.8703 10.8703 9.9763 11.7763 7.3343 9.1264 11.7763 8.7464 8.5056 10.1144 9.9763 10.2926 8.2283 7.3262 9.7489 10.469 8.2443 11.9604 12.3123 10.3585 9.1103 7.7026 8.3371 6.5269 12.5125 10.4354 9.9141 10.5947 11.2738 9.1264 6.2954 6.7475 13.076 7.3343 6.8361 12.268 13.7878 7.692 8.5459 5.6319 8.2283 5.8328 7.3262 9.7386 4.7486 13.8636 13.2703 5.7117 14.7686 8.7232 4.7761 13.0516 5.553 6.3128 5.1266 7.728 14.8542 4.0374 11.9762 5.7647 10.8955 9.7127 10.7308 11.1099 11.2749 11.0492 11.8124 11.2907 12.3733 6.7294 12.3499 8.6735 8.3427 6.8845 9.9147 10.2793 10.6632 10.919 7.8612 8.2864 7.7172 9.9576 10.3304 9.3227 11.0421 9.9918 11.5478 10.3293 9.6479 9.0961 10.983 11.2972 10.4786 11.7128 11.3569 11.8476 11.1405 10.4303 11.0115 11.668 11.2897 12.1457 12.3352 6.6589 0 11.5685 8.8992 9.3441 9.8441 6.4671 11.3787 9.3094 9.8441 9.8233 9.3372 8.3026 10.8649 5.7506 6.7647 8.1954 10.8441 7.1632 7.7748 8.2956 5.4243 12.288 10.8441 7.9731 8.9423 10.1719 11.3441 5.6682 11.339 7.2564 11.61 6.2697 7.6765 10.1338 12.9584 12.3856 8.2719 10.5488 9.6506 11.3509 6.256 12.6286 10.4185 4.6293 4.0374 9.0613 12.9133 10.0728 12.3925 13.9978 7.499 11.4629 12.3257 6.8545 11.9732 13.818 8.5143 13.357 11.9365 12.6575 11.0006 14.1252 13.0086 9.347 13.5288 13.9012 13.663 12.563 11.9753 8.3475 8.9431 7.3494 8.0999 8.8538 9.9906 9.2009 10.6294 5.1349 6.1665 8.7307 4.8269 12.8782 9.632 10.437 6.2675 11.9569 11.3328 6.6649 7.2171 7.8627 9.7045 10.2783 13.5146 12.6279 13.1797 12.4982 11.4089 12.2274 12.5417 8.203 8.9162 9.1806 9.5484 7.387 6.7305 7.3117 7.7666 7.5771 8.4332 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 3 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 8 9 11 12 14 15 16 21 22 23 24 24 28 29 31 31 32 32 33 36 37 38 39 39 40 41 42 43 44 45 45 46 47 47 48 48 49 50 51 51 52 52 53 53 54 55 56 57 58 59 60 60 61 62 63 64 64 65 66 67 27 30 34 35 17 26 39 32 29 31 38 25 37 28 41 37 45 38 42 40 43 46 51 48 47 41 49 44 50 52 54 53 46 55 56 49 58 50 57 60 61 57 59 55 58 54 56 59 65 64 63 62 66 61 62 63 67 68 65 66 67 68 68 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F00000003000000000000000000000001E3060C183060C1830000000040815400001C00000000000F00C118040200C30000008002004000000200002000000088000800880820228090118420002080008888071080C00FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C70H36N2.2HI/c1-5-72(6-2)7-67-57-42-31-24-14-11-12-15-13(14)17-19-25-23(15)32-28-18(12)22-21-16(11)20-26(24)39(42)45-40-30(20)34(21)49-50-35(22)36(28)51-56-63(50)69-9-71(3,4)10-70(69)64(54(60(45)67)52(40)62(49)69)55-53-48-41-37(29(19)33(27(17)31)46(57)47(41)61(55)67)44-38(25)43(32)59(51)68(8-72,58(44)48)65(56)66(53)70;;/h33,42-43,46,48,52-53,57-60,62H,5-10H2,1-4H3;2*1H/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 REERHTFKYOFDSS-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1158.09679 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C70H36I2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1158.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5=C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C%12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8=C46)CC.[I-].[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5=C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C%12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8=C46)CC.[I-].[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1158.09679 74 16 0 16 0 0 0 0 3 -1